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Analogs

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Popular Name: (9aR)-2-[[(3S)-3-piperidyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3S)-3-piperidyl]methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 6.32 -83.91 3 3 2 24 239.407 2 ↓
Hi High (pH 8-9.5) 1.10 4.76 -36.17 2 3 1 23 238.399 2 ↓
Lo Low (pH 4.5-6) 1.10 7.96 -193.27 4 3 3 25 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[[(3R)-3-piperidyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3R)-3-piperidyl]methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 6.33 -78.67 3 3 2 24 239.407 2 ↓
Hi High (pH 8-9.5) 1.10 4.77 -38.24 2 3 1 23 238.399 2 ↓
Lo Low (pH 4.5-6) 1.10 7.97 -182.94 4 3 3 25 240.415 2 ↓

Analogs

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Popular Name: (9aR)-2-[[(3S)-3-ethyl-3-piperidyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3S)-3-ethyl-3-piperid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 7.5 -78.05 3 3 2 24 267.461 3 ↓
Hi High (pH 8-9.5) 1.68 5.86 -37.89 2 3 1 23 266.453 3 ↓
Lo Low (pH 4.5-6) 1.68 8.69 -179.01 4 3 3 25 268.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[[(3R)-3-ethyl-3-piperidyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3R)-3-ethyl-3-piperid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 7.33 -86.65 3 3 2 24 267.461 3 ↓
Hi High (pH 8-9.5) 1.68 5.75 -35.74 2 3 1 23 266.453 3 ↓
Lo Low (pH 4.5-6) 1.68 8.69 -199.98 4 3 3 25 268.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[[(3S)-3-methyl-3-piperidyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3S)-3-methyl-3-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 6.94 -78.83 3 3 2 24 253.434 2 ↓
Hi High (pH 8-9.5) 1.35 5.36 -38.16 2 3 1 23 252.426 2 ↓
Lo Low (pH 4.5-6) 1.35 8.27 -179.93 4 3 3 25 254.442 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[[(3R)-3-methyl-3-piperidyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3R)-3-methyl-3-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 6.93 -78.56 3 3 2 24 253.434 2 ↓
Hi High (pH 8-9.5) 1.35 5.37 -37.96 2 3 1 23 252.426 2 ↓
Lo Low (pH 4.5-6) 1.35 8.25 -179.76 4 3 3 25 254.442 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[[(3S)-3-propyl-3-piperidyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3S)-3-propyl-3-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 8.23 -78.93 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 2.24 6.6 -38.44 2 3 1 23 280.48 4 ↓
Lo Low (pH 4.5-6) 2.24 9.4 -181.68 4 3 3 25 282.496 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[[(3R)-3-propyl-3-piperidyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3R)-3-propyl-3-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 8.1 -87.74 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 2.24 6.53 -36.33 2 3 1 23 280.48 4 ↓
Lo Low (pH 4.5-6) 2.24 9.45 -202.55 4 3 3 25 282.496 4 ↓

Parameters Provided:

ring.id = 313080
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 313080 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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